imibenconazole_cis_CONF150_gas

Title:	imibenconazole_cis_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437041
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF150_gas
Cl	0.144081	2.571674	0.519858
Cl	6.002807	0.042936	1.649569
Cl	-3.801686	4.387814	-2.631535
S	-0.324643	-0.789322	-1.290335
N	-0.884912	-3.034388	1.158897
N	-1.581814	0.159023	0.838922
N	-0.182038	-4.070774	0.690929
N	-2.325088	-4.651551	0.989871
C	-0.286113	-1.744684	1.399561
C	1.152497	-1.849678	-1.351101
C	-0.774161	-0.714418	0.410640
C	2.343829	-1.344706	-0.587789
C	3.119753	-2.246719	0.133511
C	2.715019	-0.003924	-0.598121
C	-2.081898	1.142547	-0.014425
C	4.248779	-1.829286	0.821660
C	3.839008	0.426393	0.085799
C	-2.163460	-3.399109	1.329952
C	-1.391816	2.335698	-0.226109
C	-3.316212	0.978572	-0.634671
C	4.603225	-0.491180	0.791106
C	-1.916868	3.337381	-1.024355
C	-3.851754	1.966605	-1.441216
C	-3.146092	3.143328	-1.631742
C	-1.086183	-5.016948	0.604606
H	0.794376	-1.865000	1.371149
H	-0.561889	-1.389527	2.391914
H	1.371505	-1.879097	-2.421714
H	0.898824	-2.866302	-1.054032
H	2.831163	-3.290481	0.171551
H	2.111487	0.721050	-1.128952
H	4.842282	-2.539268	1.380727
H	4.117969	1.470885	0.073724
H	-2.921741	-2.726878	1.701969
H	-3.863469	0.059281	-0.473052
H	-1.366660	4.255648	-1.173216
H	-4.810653	1.820322	-1.917885
H	-0.841012	-6.007687	0.255990

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.723697
Cl2	C21	1.726577
Cl3	C24	1.725727
S4	C10	1.819338
S4	C11	1.760964
N5	C18	1.340510
N5	C9	1.442157
N5	N7	1.336833
N6	C15	1.394849
N6	C11	1.264369
N7	C25	1.311554
N8	C18	1.307819
N8	C25	1.347898
C9	H26	1.087538
C9	H27	1.089474
C9	C11	1.509173
C10	H28	1.093180
C10	H29	1.089093
C10	C12	1.502303
C12	C14	1.391253
C12	C13	1.391388
C13	H30	1.083591
C13	C16	1.386542
C14	C17	1.384294
C14	H31	1.082414
C15	C20	1.391087
C15	C19	1.394501
C16	H32	1.081146
C16	C21	1.384591
C17	C21	1.386876
C17	H33	1.081170
C18	H34	1.079482
C19	C22	1.384285
C20	C23	1.383304
C20	H35	1.081992
C22	H36	1.080788
C22	C24	1.384762
C23	H37	1.080786
C23	C24	1.385257
C25	H38	1.078520

Total SCF energy

	Value	Units
Total Energy	-2653.51245650	Eh
Nuclear Repulsion	2693.64235961	Eh
Electronic Energy	-5347.15481612	Eh
One Electron Energy	-9002.35764844	Eh
Two Electron Energy	3655.20283232	Eh
Potential Energy	-5300.73874782	Eh
Kinetic Energy	2647.22629132	Eh
Virial Ratio	2.00237462
Dispersion correction	-0.022757099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31529	1.56241	0.24712
y	-22.44710	22.07640	-0.37070
z	0.50688	-0.74346	-0.23659
μ [Debye]			1.28220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.5124565	Eh
Final Single Point Energy	-2653.5352136
Nuclear Repulsion	2693.64235961	Eh
Dispersion correction	-0.022757099	Eh

Report data

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